#------------------------------------------------------------------------------
#$Date: 2022-03-09 01:31:35 +0200 (Wed, 09 Mar 2022) $
#$Revision: 273537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/45/7244577.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7244577
loop_
_publ_author_name
'Gayathri, Parthasarathy'
'Ravi, Sasikala'
'Karthikeyan, Subramanian'
'Pannippara, Mehboobali'
'Al-Sehemi, Abdullah G.'
'Moon, Dohyun'
'Anthony, Savarimuthu Philip'
_publ_section_title
;
 Pyridine Nitrogen Position Controlled Molecular Packing and
 Stimuli-responsive Solid-State Fluorescence Switching: Supramolecular
 Complexation Facilitated Turn-on Fluorescence
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01688A
_journal_year                    2022
_chemical_formula_moiety         'C22 H15 N2, C7 H7 O3 S'
_chemical_formula_sum            'C29 H22 N2 O3 S'
_chemical_formula_weight         478.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2022-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.81(3)
_cell_angle_beta                 92.11(3)
_cell_angle_gamma                95.34(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7390(14)
_cell_length_b                   11.596(2)
_cell_length_c                   15.268(3)
_cell_measurement_reflns_used    37099
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_volume                     1151.5(4)
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_collection
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10956
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.220
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.039
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0846P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4337
_reflns_number_total             5499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01688a2.cif
_cod_data_source_block           SPA714
_cod_database_code               7244577
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.995
_shelx_estimated_absorpt_t_max   0.999
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2312(2) 0.49086(14) 0.44518(10) 0.0391(3) Uani 1 1 d . . . . .
N2 N 0.67748(19) 0.20706(11) 0.46157(8) 0.0250(3) Uani 1 1 d . . . . .
H2 H 0.763232 0.211730 0.421008 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5536(2) 0.41476(13) 0.25871(10) 0.0260(3) Uani 1 1 d . . . . .
C2 C 0.3757(2) 0.39585(13) 0.20316(10) 0.0275(3) Uani 1 1 d . . . . .
C3 C 0.2172(2) 0.30561(14) 0.20512(11) 0.0316(3) Uani 1 1 d . . . . .
H3 H 0.229967 0.255637 0.244812 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0485(3) 0.29112(16) 0.15038(12) 0.0366(4) Uani 1 1 d . . . . .
H4 H -0.055188 0.232545 0.153810 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0266(3) 0.36288(17) 0.08832(14) 0.0425(4) Uani 1 1 d . . . . .
H5 H -0.090875 0.351408 0.050758 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1733(3) 0.44757(17) 0.08283(13) 0.0404(4) Uani 1 1 d . . . . .
H6 H 0.157526 0.493796 0.040656 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3527(2) 0.46858(14) 0.13995(11) 0.0311(3) Uani 1 1 d . . . . .
C8 C 0.5032(3) 0.55690(15) 0.13500(12) 0.0347(4) Uani 1 1 d . . . . .
H8 H 0.486418 0.603752 0.093338 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6789(2) 0.57769(14) 0.19043(11) 0.0305(3) Uani 1 1 d . . . . .
C10 C 0.8319(3) 0.66994(15) 0.18642(13) 0.0377(4) Uani 1 1 d . . . . .
H10 H 0.815110 0.717853 0.145515 0.045 Uiso 1 1 calc R U . . .
C11 C 1.0007(3) 0.68903(16) 0.24083(14) 0.0417(4) Uani 1 1 d . . . . .
H11 H 1.100024 0.750192 0.237699 0.050 Uiso 1 1 calc R U . . .
C12 C 1.0283(3) 0.61728(16) 0.30248(13) 0.0396(4) Uani 1 1 d . . . . .
H12 H 1.146946 0.630836 0.339429 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8862(2) 0.52911(15) 0.30921(12) 0.0331(3) Uani 1 1 d . . . . .
H13 H 0.907088 0.483394 0.351300 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7056(2) 0.50512(13) 0.25310(10) 0.0282(3) Uani 1 1 d . . . . .
C15 C 0.5883(2) 0.33841(14) 0.32205(10) 0.0283(3) Uani 1 1 d . . . . .
H15 H 0.689220 0.287046 0.309884 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4854(2) 0.33785(13) 0.39541(10) 0.0243(3) Uani 1 1 d . . . . .
C17 C 0.3387(2) 0.42117(14) 0.41959(10) 0.0284(3) Uani 1 1 d . . . . .
C18 C 0.5125(2) 0.26457(13) 0.46129(10) 0.0240(3) Uani 1 1 d . . . . .
C19 C 0.3754(2) 0.25491(15) 0.52535(11) 0.0310(3) Uani 1 1 d . . . . .
H19 H 0.258480 0.293433 0.526438 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4101(3) 0.18864(15) 0.58780(12) 0.0348(4) Uani 1 1 d . . . . .
H20 H 0.316577 0.181687 0.630906 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5832(3) 0.13275(15) 0.58643(11) 0.0326(3) Uani 1 1 d . . . . .
H21 H 0.609587 0.088685 0.629062 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7153(2) 0.14277(14) 0.52182(11) 0.0297(3) Uani 1 1 d . . . . .
H22 H 0.832778 0.104615 0.519585 0.036 Uiso 1 1 calc R U . . .
S1 S 1.03625(5) 0.06176(3) 0.32214(3) 0.02704(12) Uani 1 1 d . . . . .
O1 O 0.98298(17) 0.18496(10) 0.35369(8) 0.0333(3) Uani 1 1 d . . . . .
O2 O 0.98269(17) -0.01018(11) 0.38518(8) 0.0352(3) Uani 1 1 d . . . . .
O3 O 1.24022(16) 0.05868(11) 0.29627(8) 0.0358(3) Uani 1 1 d . . . . .
C23 C 0.8802(2) -0.00100(13) 0.22276(10) 0.0268(3) Uani 1 1 d . . . . .
C24 C 0.6766(2) -0.01907(16) 0.23055(12) 0.0351(4) Uani 1 1 d . . . . .
H24 H 0.623612 0.004937 0.287366 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5501(3) -0.07224(17) 0.15537(13) 0.0396(4) Uani 1 1 d . . . . .
H25 H 0.412161 -0.085429 0.161691 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6263(3) -0.10652(15) 0.06989(12) 0.0356(4) Uani 1 1 d . . . . .
C27 C 0.8299(3) -0.08472(16) 0.06305(12) 0.0366(4) Uani 1 1 d . . . . .
H27 H 0.883198 -0.105723 0.006055 0.044 Uiso 1 1 calc R U . . .
C28 C 0.9569(2) -0.03259(15) 0.13841(11) 0.0321(3) Uani 1 1 d . . . . .
H28 H 1.094797 -0.018708 0.132298 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4887(3) -0.16721(19) -0.01219(15) 0.0498(5) Uani 1 1 d . . . . .
H29A H 0.534328 -0.140791 -0.064406 0.075 Uiso 1 1 calc R U . . .
H29B H 0.354051 -0.146621 -0.001359 0.075 Uiso 1 1 calc R U . . .
H29C H 0.489835 -0.253074 -0.023339 0.075 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1022 0.0976 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 N2 C18 122.92(13) . . ?
C22 N2 H2 118.5 . . ?
C18 N2 H2 118.5 . . ?
C2 C1 C14 120.42(13) . . ?
C2 C1 C15 120.99(13) . . ?
C14 C1 C15 118.57(14) . . ?
C1 C2 C3 123.14(14) . . ?
C1 C2 C7 118.97(14) . . ?
C3 C2 C7 117.88(14) . . ?
C4 C3 C2 120.91(15) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.98(16) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.27(16) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.29(16) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 121.31(15) . . ?
C8 C7 C2 120.05(15) . . ?
C6 C7 C2 118.64(15) . . ?
C7 C8 C9 121.59(14) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 121.52(15) . . ?
C8 C9 C14 119.19(15) . . ?
C10 C9 C14 119.29(15) . . ?
C11 C10 C9 120.70(16) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.24(16) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 121.17(16) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.77(15) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C1 C14 C13 122.38(14) . . ?
C1 C14 C9 119.78(14) . . ?
C13 C14 C9 117.83(14) . . ?
C16 C15 C1 124.36(14) . . ?
C16 C15 H15 117.8 . . ?
C1 C15 H15 117.8 . . ?
C15 C16 C17 119.34(14) . . ?
C15 C16 C18 127.15(14) . . ?
C17 C16 C18 113.39(13) . . ?
N1 C17 C16 174.52(17) . . ?
N2 C18 C19 118.00(13) . . ?
N2 C18 C16 119.82(13) . . ?
C19 C18 C16 122.16(13) . . ?
C20 C19 C18 120.23(15) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.73(15) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 118.85(15) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N2 C22 C21 120.25(14) . . ?
N2 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O3 S1 O2 114.37(7) . . ?
O3 S1 O1 112.29(7) . . ?
O2 S1 O1 111.67(7) . . ?
O3 S1 C23 107.01(8) . . ?
O2 S1 C23 105.72(7) . . ?
O1 S1 C23 104.99(7) . . ?
C24 C23 C28 119.53(16) . . ?
C24 C23 S1 118.59(12) . . ?
C28 C23 S1 121.89(12) . . ?
C23 C24 C25 120.55(16) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 120.43(16) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 118.17(17) . . ?
C27 C26 C29 121.27(17) . . ?
C25 C26 C29 120.55(17) . . ?
C26 C27 C28 121.43(16) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C27 119.85(15) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C17 1.145(2) . ?
N2 C22 1.3463(19) . ?
N2 C18 1.3492(19) . ?
N2 H2 0.8700 . ?
C1 C2 1.412(2) . ?
C1 C14 1.416(2) . ?
C1 C15 1.485(2) . ?
C2 C3 1.430(2) . ?
C2 C7 1.438(2) . ?
C3 C4 1.359(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.415(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.347(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.431(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.390(2) . ?
C8 C9 1.397(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.429(2) . ?
C9 C14 1.434(2) . ?
C10 C11 1.352(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.415(2) . ?
C11 H11 0.9400 . ?
C12 C13 1.359(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.428(2) . ?
C13 H13 0.9400 . ?
C15 C16 1.340(2) . ?
C15 H15 0.9400 . ?
C16 C17 1.443(2) . ?
C16 C18 1.4800(19) . ?
C18 C19 1.387(2) . ?
C19 C20 1.386(2) . ?
C19 H19 0.9400 . ?
C20 C21 1.384(2) . ?
C20 H20 0.9400 . ?
C21 C22 1.371(2) . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
S1 O3 1.4454(12) . ?
S1 O2 1.4510(12) . ?
S1 O1 1.4772(12) . ?
S1 C23 1.7750(18) . ?
C23 C24 1.382(2) . ?
C23 C28 1.385(2) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.402(3) . ?
C25 H25 0.9400 . ?
C26 C27 1.384(3) . ?
C26 C29 1.516(3) . ?
C27 C28 1.386(3) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O1 0.87 1.84 2.6766(18) 160.2 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C2 C3 179.55(15) . . . . ?
C15 C1 C2 C3 1.4(2) . . . . ?
C14 C1 C2 C7 0.9(2) . . . . ?
C15 C1 C2 C7 -177.21(14) . . . . ?
C1 C2 C3 C4 179.84(16) . . . . ?
C7 C2 C3 C4 -1.5(2) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C5 C6 C7 C8 -179.28(19) . . . . ?
C5 C6 C7 C2 0.9(3) . . . . ?
C1 C2 C7 C8 -0.8(2) . . . . ?
C3 C2 C7 C8 -179.52(15) . . . . ?
C1 C2 C7 C6 178.99(16) . . . . ?
C3 C2 C7 C6 0.3(2) . . . . ?
C6 C7 C8 C9 -179.87(17) . . . . ?
C2 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C10 -178.84(16) . . . . ?
C7 C8 C9 C14 0.8(3) . . . . ?
C8 C9 C10 C11 179.77(18) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C2 C1 C14 C13 178.67(15) . . . . ?
C15 C1 C14 C13 -3.2(2) . . . . ?
C2 C1 C14 C9 -0.2(2) . . . . ?
C15 C1 C14 C9 178.01(14) . . . . ?
C12 C13 C14 C1 -179.45(16) . . . . ?
C12 C13 C14 C9 -0.6(2) . . . . ?
C8 C9 C14 C1 -0.7(2) . . . . ?
C10 C9 C14 C1 178.97(15) . . . . ?
C8 C9 C14 C13 -179.61(16) . . . . ?
C10 C9 C14 C13 0.1(2) . . . . ?
C2 C1 C15 C16 -67.9(2) . . . . ?
C14 C1 C15 C16 113.92(18) . . . . ?
C1 C15 C16 C17 -4.1(2) . . . . ?
C1 C15 C16 C18 -179.82(14) . . . . ?
C22 N2 C18 C19 -1.0(2) . . . . ?
C22 N2 C18 C16 177.34(14) . . . . ?
C15 C16 C18 N2 13.6(2) . . . . ?
C17 C16 C18 N2 -162.26(13) . . . . ?
C15 C16 C18 C19 -168.10(16) . . . . ?
C17 C16 C18 C19 16.0(2) . . . . ?
N2 C18 C19 C20 0.6(2) . . . . ?
C16 C18 C19 C20 -177.74(14) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C18 N2 C22 C21 0.4(2) . . . . ?
C20 C21 C22 N2 0.7(2) . . . . ?
O3 S1 C23 C24 173.91(12) . . . . ?
O2 S1 C23 C24 51.60(14) . . . . ?
O1 S1 C23 C24 -66.59(14) . . . . ?
O3 S1 C23 C28 -5.75(15) . . . . ?
O2 S1 C23 C28 -128.06(13) . . . . ?
O1 S1 C23 C28 113.75(14) . . . . ?
C28 C23 C24 C25 2.3(3) . . . . ?
S1 C23 C24 C25 -177.36(13) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C24 C25 C26 C29 178.64(16) . . . . ?
C25 C26 C27 C28 1.2(3) . . . . ?
C29 C26 C27 C28 -177.97(16) . . . . ?
C24 C23 C28 C27 -1.6(2) . . . . ?
S1 C23 C28 C27 178.01(12) . . . . ?
C26 C27 C28 C23 -0.1(3) . . . . ?
